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  5. The contribution of theory to the behavior of solids under pressure

Article | REF: AF3571 V1

The action of pressure on solid molecular structures

Author: Jean-Pierre PETITET

Publication date: October 10, 2003

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5. The contribution of theory to the behavior of solids under pressure

The terms "first principle" and "ab initio" cover a field of techniques used to calculate the electronic properties of atomic and molecular assemblies without any experimental input apart from the atomic numbers of the atoms involved . Under high pressure, structures featuring compact assemblies are favored because repulsive interactions between nuclei are reduced. As a corollary, compact...

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The contribution of theory to the behavior of solids under pressure
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